2-benzyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 443586
• Molecular Formular: C27H24N4O2
• Molecular Mass: 436.50506
• Monoisotopic Mass: 436.18992603
• SMILES: n1c(oc2c1cc(C(=O)NC(CCn1cncc1)c1ccccc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C27H24N4O2/c32-27(30-23(21-9-5-2-6-10-21)13-15-31-16-14-28-19-31)22-11-12-25-24(18-22)29-26(33-25)17-20-7-3-1-4-8-20/h1-12,14,16,18-19,23H,13,15,17H2,(H,30,32)
• InChIKey: VZRYVNWDSACRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[3-(imidazol-1-yl)-1-phenylpropyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.567873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5698948
• LogD (pH = 7.4): 4.0340695
• Log P: 4.102713
• Molar Refractivity: 126.9495 cm^3
• Polarizability: 49.558052 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.47
• LOG S: -7.01
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8